Hi All,
I have set up a calculation using pw.x -> ph.x -> dynmat.x successfully and
plotted myself an IR spectrum. The match to the experimental spectrum is good.
However, this is an IR spectrum assuming a powder where the photons are
exciting all the modes. I’d now like to calculate the spe
Hello Zack,
the code that computes the IR cross sections is in subroutine RamanIR at line
150 of file LR_Modules/dynmatsub.f90. If you ignore the Raman parts, it is
literally 10 lines:
do nu = 1,3*nat
do ipol=1,3
polar(ipol)=0.0d0
end do
do na=1,nat
do ipol=1,3
do jpol=1,3
polar(ipol) = polar(ip
external modes.
It has an interface to several packages, including Quantum Espresso,
VASP, CRYSTAL, AbInit and CASTEP.
John
Subject:
[QE-users] IR calculation for oriented single crystal
From:
Zack Gainsforth
Date:
18/03/2022, 05:23
To:
Quantum ESPRESSO users Forum
Hi All,
I have set up a
